(2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone

C15H20F2N4O3 — CID 99790641

IUPAC(2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CCN1CC(F)F
InChIInChI=1S/C15H20F2N4O3/c1-2-10-8-20(6-5-19(10)9-14(16)17)15(22)12-7-11(21(23)24)3-4-13(12)18/h3-4,7,10,14H,2,5-6,8-9,18H2,1H3/t10-/m0/s1
InChIKeyURHWYNRNIXUUML-JTQLQIEISA-N
MW342.35 g/mol
LogP1.98
Rot. Bonds5

About (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone

(2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone (PubChem CID 99790641) has the molecular formula C15H20F2N4O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone
PubChem CID99790641
Molecular FormulaC15H20F2N4O3
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name(2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CCN1CC(F)F
InChIInChI=1S/C15H20F2N4O3/c1-2-10-8-20(6-5-19(10)9-14(16)17)15(22)12-7-11(21(23)24)3-4-13(12)18/h3-4,7,10,14H,2,5-6,8-9,18H2,1H3/t10-/m0/s1
InChIKeyURHWYNRNIXUUML-JTQLQIEISA-N
XLogP1.98
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
(2-amino-5-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968890
(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103538514
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone
CID 99829104
1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55922520
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone?
The IUPAC name of (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone (CID 99790641) is (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone?
The canonical SMILES for (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone is CC[C@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CCN1CC(F)F.
What is the InChIKey of (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone?
The InChIKey is URHWYNRNIXUUML-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20F2N4O3/c1-2-10-8-20(6-5-19(10)9-14(16)17)15(22)12-7-11(21(23)24)3-4-13(12)18/h3-4,7,10,14H,2,5-6,8-9,18H2,1H3/t10-/m0/s1.
What are the key properties of (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone?
(2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone has a molecular weight of 342.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone is sourced from PubChem (CID 99790641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).